Zeolites span a large variety of microporous crystal structures, making them useful materials for catalysis and separations. However, controlling phase competition in their synthesis often requires organic structure-directing agents (OSDAs) to selectively crystallize the desired topologies. Whereas computational design of OSDAs can help in selecting adequate candidates for zeolite synthesis, machine-generated templates are often complex or expensive. In this work, we use shape and binding metrics to propose templates for over 100 zeolites and to rationalize dual-OSDA approaches. Starting from OSDAs from the literature, promising templates were selected for zeolites ranging from clathrasil frameworks to extra large-pore structures. Selectivity maps derived from phase competition metrics show that small- and medium-pore zeolites tend to be more shape-selective toward their templates than their large-pore counterparts. Finally, shape and volume descriptors allow identification of OSDAs that may act as synergistic pore-fillers for different cavities of zeolites. The application of this theory is demonstrated for the case of the KFI zeolite, which may be synthesized using tetraethylammonium and OSDAs repurposed from high-silica LTA synthesis as dual OSDAs. This work may help in the discovery of new synthesis routes for known zeolites using shape descriptors and repurposed OSDAs.

中文翻译：

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从模拟和数据挖掘中重新利用模板合成沸石

沸石具有多种微孔晶体结构，使其成为催化和分离的有用材料。然而，在其合成中控制相竞争通常需要有机结构导向剂 (OSDA) 来选择性地结晶所需的拓扑结构。虽然 OSDA 的计算设计可以帮助选择合适的沸石合成候选者，但机器生成的模板通常很复杂或昂贵。在这项工作中，我们使用形状和结合指标为 100 多种沸石提出模板，并使双 OSDA 方法合理化。从文献中的 OSDA 开始，为从笼形硅骨架到超大孔结构的沸石选择了有前景的模板。从相竞争指标得出的选择性图表明，与大孔沸石相比，小孔和中孔沸石对其模板的形状选择性更高。最后，形状和体积描述符允许识别可作为不同沸石空腔的协同孔隙填料的 OSDA。该理论的应用在 KFI 沸石的情况下得到了证明，该沸石可以使用四乙基铵和从高二氧化硅 LTA 合成中重新用作双 OSDA 的 OSDA 合成。这项工作可能有助于使用形状描述符和重新利用的 OSDA 发现已知沸石的新合成路线。形状和体积描述符允许识别可作为不同沸石空腔的协同孔隙填充剂的 OSDA。该理论的应用在 KFI 沸石的情况下得到了证明，该沸石可以使用四乙基铵和从高二氧化硅 LTA 合成中重新用作双 OSDA 的 OSDA 合成。这项工作可能有助于使用形状描述符和重新利用的 OSDA 发现已知沸石的新合成路线。形状和体积描述符允许识别可作为不同沸石空腔的协同孔隙填充剂的 OSDA。该理论的应用在 KFI 沸石的情况下得到了证明，该沸石可以使用四乙基铵和从高二氧化硅 LTA 合成中重新用作双 OSDA 的 OSDA 合成。这项工作可能有助于使用形状描述符和重新利用的 OSDA 发现已知沸石的新合成路线。